近年来应用原子簇模拟固体的计算工作已做了很多,并得到一个公认的事实:随着原子簇的增大,计算结果逼近固体的性质。一般情况下,含有十几个原子的簇已十分接近于固体性质。 以往原子簇能谱和固体能带的比较是通过态密度计算间接进行,原子簇能谱和固体能带有什么直接关系讨论甚少。实际上从多聚物电子结构和无限长链电子结构的联系研究中,根 In recent years, the application of atomic cluster simulation of solid has done a lot of work, and get a recognized fact: with the increase of atomic clusters, the calculation results are close to the nature of the solid. In general, clusters containing more than a dozen atoms are very close to the solid nature. In the past, the comparison between atomic cluster energy spectrum and solid energy band was carried out indirectly by calculating the density of states. There is little discussion about the direct relationship between energy spectrum and solid energy band. In fact, from the study of polymer electronic structure and infinite long chain electronic structure, the root